3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole

C6H7BrN2OS — CID 122508744

IUPAC3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole
SMILESC=C(OCC)c1nc(Br)ns1
InChIInChI=1S/C6H7BrN2OS/c1-3-10-4(2)5-8-6(7)9-11-5/h2-3H2,1H3
InChIKeyILUYHCSKFMBZOP-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.31
Rot. Bonds3

About 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole

3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole (PubChem CID 122508744) has the molecular formula C6H7BrN2OS and a molecular weight of 235.11 g/mol. Its IUPAC name is 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole
PubChem CID122508744
Molecular FormulaC6H7BrN2OS
Molecular Weight235.11 g/mol
Exact Mass233.95
IUPAC Name3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole
SMILESC=C(OCC)c1nc(Br)ns1
InChIInChI=1S/C6H7BrN2OS/c1-3-10-4(2)5-8-6(7)9-11-5/h2-3H2,1H3
InChIKeyILUYHCSKFMBZOP-UHFFFAOYSA-N
XLogP2.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-5-(1-ethoxyethenyl)-1,2,4-thiadiazole
CID 162686576
5-(1-Ethoxyethenyl)-3-methyl-1,2,4-thiadiazole
CID 170191437
5-(1-Ethoxyethenyl)-1,2,4-thiadiazole
CID 175948159
3-Bromo-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-thiadiazole
CID 102943242
3-Bromo-5-(propan-2-yloxymethyl)-1,2,4-thiadiazole
CID 102943243
3-Bromo-5-(propoxymethyl)-1,2,4-thiadiazole
CID 107948667
3-Bromo-5-(methoxymethyl)-1,2,4-thiadiazole
CID 121601557
3-Bromo-5-(ethoxymethyl)-1,2,4-thiadiazole
CID 121601560

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole?
The IUPAC name of 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole (CID 122508744) is 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole?
The canonical SMILES for 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole is C=C(OCC)c1nc(Br)ns1.
What is the InChIKey of 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole?
The InChIKey is ILUYHCSKFMBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2OS/c1-3-10-4(2)5-8-6(7)9-11-5/h2-3H2,1H3.
What are the key properties of 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole?
3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole has a molecular weight of 235.11 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-ethoxyethenyl)-1,2,4-thiadiazole is sourced from PubChem (CID 122508744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).